PhD positions: QM/MM development and applications

16 February 2015

Rosa Bulo (Utrecht University) has two four-year PhD positions available in the area of QM/MM in aqueous environments, one method-development oriented (within FlexMD in ADF) and one application-oriented (diffusion in and aqueous degradation of zeolites).

Development position: molecular simulations of aqueous reactions

The wider research aim is to understand and improve catalytic conversion processes of biomass molecules as sustainable resource materials in the production of consumer products. The focus of the PhD research is on the development of new techniques to rigorously combine quantum chemical and classical approaches (QM/MM) for the simulation of catalytic reactions in explicit aqueous solution. The methods will be applied to the study of catalytic conversion of lignin to valuable chemicals (such as levulinic acid).

The candidate should hold a master degree in physics or chemistry and experience with statistical mechanics and molecular simulations. Knowledge about molecular quantum mechanics is a plus. Interested candidates should send a motivation letter accompanied by a CV including a list of publications and the contact addresses of at least two academic references by email to Rosa Bulo (r.e.bulo@uu.nl).

Application position: molecular simulations of aqueous reactions

The PhD candidate will by supervised by Dr. Rosa Bulo and Prof. Bert Weckhuysen at the Debye Institute for Nanomaterials Science. The research is embedded in the Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC).

The research aim is to understand and improve catalytic conversion processes of biomass-derived molecules (see also the project page). These molecules can be used as sustainable resources in the production of transportation fuels and of base chemicals for the manufacturing of consumer products. More specifically, the project will involve ab initio calculations and molecular dynamics simulations on zeolite catalysts for biomass conversion, with a focus on two main topics:

Elucidation of the degradation of zeolite materials in the presence of water

the structure and diffusion of acidic water inside the zeolite framework, in the presence and absence of biomass-relevant oxygenated compounds such as ethanol.

The work will involve close collaboration with experimentalists. The candidate should hold a master degree in chemistry or physics, experience with molecular dynamics simulations, and an interest in heterogeneous catalysis.

Interested candidates should send a motivation letter accompanied by a CV including a list of publications and the contact addresses of at least two academic references by email to Rosa Bulo (r.e.bulo@uu.nl).